tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

C29H36N4O5 — CID 68530549

IUPACtert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1O)CNC2=O
InChIInChI=1S/C29H36N4O5/c1-18-13-21(25-22(26(18)35)16-30-27(25)36)24-15-20-14-19(17-32-9-7-31(8-10-32)11-12-34)5-6-23(20)33(24)28(37)38-29(2,3)4/h5-6,13-15,34-35H,7-12,16-17H2,1-4H3,(H,30,36)
InChIKeyLILHPVMPPWLSRA-UHFFFAOYSA-N
MW520.63 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (PubChem CID 68530549) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
PubChem CID68530549
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Nametert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1O)CNC2=O
InChIInChI=1S/C29H36N4O5/c1-18-13-21(25-22(26(18)35)16-30-27(25)36)24-15-20-14-19(17-32-9-7-31(8-10-32)11-12-34)5-6-23(20)33(24)28(37)38-29(2,3)4/h5-6,13-15,34-35H,7-12,16-17H2,1-4H3,(H,30,36)
InChIKeyLILHPVMPPWLSRA-UHFFFAOYSA-N
XLogP3.46
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (CID 68530549) is tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is Cc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1O)CNC2=O.
What is the InChIKey of tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The InChIKey is LILHPVMPPWLSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-18-13-21(25-22(26(18)35)16-30-27(25)36)24-15-20-14-19(17-32-9-7-31(8-10-32)11-12-34)5-6-23(20)33(24)28(37)38-29(2,3)4/h5-6,13-15,34-35H,7-12,16-17H2,1-4H3,(H,30,36).
What are the key properties of tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 68530549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).